3-(3-chlorophenyl)-N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 767780
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(noc1CN(C(=O)CCc1cc(Cl)ccc1)C)C(C)C
• Canonical SMILES: Clc1cccc(c1)CCC(=O)N(Cc1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H20ClN3O2/c1-11(2)16-18-14(22-19-16)10-20(3)15(21)8-7-12-5-4-6-13(17)9-12/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: UGTJQASMTPQCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpropanamide
• 别名: 3-(3-chlorophenyl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6932561
• LogD (pH = 7.4): 3.6932561
• Log P: 3.6932561
• 摩尔折射率: 86.7685 cm^3
• 极化性: 32.788662 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.81
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5